Cas no 89186-80-1 (Butanoic-3,4-13C2 acid,3-oxo-, ethyl ester (9CI))

Butanoic-3,4-13C2 acid,3-oxo-, ethyl ester (9CI) structure
89186-80-1 structure
Product Name:Butanoic-3,4-13C2 acid,3-oxo-, ethyl ester (9CI)
CAS No:89186-80-1
MF:C6H10O3
MW:132.127111911774
CID:711313
PubChem ID:24872761
Update Time:2025-04-19

Butanoic-3,4-13C2 acid,3-oxo-, ethyl ester (9CI) Chemical and Physical Properties

Names and Identifiers

    • Butanoic-3,4-13C2 acid,3-oxo-, ethyl ester (9CI)
    • Ethyl Acetoacetate (3,4-13C2)
    • Ethyl acetoacetate-3,4-(13-C)2
    • 89186-80-1
    • DTXSID20480002
    • Ethyl acetoacetate-3,4-13C2
    • Ethyl acetoacetate-3,4-13C2, S & P tested, 99 atom % 13C
    • Ethyl acetoacetate(3,4-13c2)
    • AKOS015915702
    • Ethyl acetoacetate-3,4-13C2, 99 atom % 13C
    • ethyl 3-oxo(3,4-13C2)butanoate
    • SCHEMBL1330478
    • MDL： MFCD00083957
    • Inchi： 1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3/i2+1,5+1
    • InChI Key： XYIBRDXRRQCHLP-BFQMUAMKSA-N
    • SMILES： O(CC)C(C[13C]([13CH3])=O)=O

Computed Properties

  • Exact Mass: 132.06970385g/mol
  • Monoisotopic Mass: 132.06970385g/mol
  • Isotope Atom Count: 2
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 9
  • Rotatable Bond Count: 4
  • Complexity: 118
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: 5
  • XLogP3: nothing
  • Topological Polar Surface Area: 43.4?2

Experimental Properties

  • Color/Form: liquid
  • Density: 1.045?g/mL?at 25?°C
  • Melting Point: ?43?°C (lit.)
  • Boiling Point: 181?°C(lit.)
  • Flash Point: Fahrenheit: 183.2 ° f < br / > Celsius: 84 ° C < br / >
  • Refractive Index: n20/D 1.419(lit.)
  • PSA: 43.37000
  • LogP: 0.52860
  • Solubility: Not determined

Butanoic-3,4-13C2 acid,3-oxo-, ethyl ester (9CI) Security Information

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